4-oxobutan-2-yl carbamate

C5H9NO3 — CID 87311597

IUPAC4-oxobutan-2-yl carbamate
SMILESCC(CC=O)OC(N)=O
InChIInChI=1S/C5H9NO3/c1-4(2-3-7)9-5(6)8/h3-4H,2H2,1H3,(H2,6,8)
InChIKeyDMJHXMKRXXZYHD-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.06
Rot. Bonds3

About 4-oxobutan-2-yl carbamate

4-oxobutan-2-yl carbamate (PubChem CID 87311597) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 4-oxobutan-2-yl carbamate.

Molecular Properties

Compound Name4-oxobutan-2-yl carbamate
PubChem CID87311597
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name4-oxobutan-2-yl carbamate
SMILESCC(CC=O)OC(N)=O
InChIInChI=1S/C5H9NO3/c1-4(2-3-7)9-5(6)8/h3-4H,2H2,1H3,(H2,6,8)
InChIKeyDMJHXMKRXXZYHD-UHFFFAOYSA-N
XLogP0.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxobutan-2-yl carbamate?
The IUPAC name of 4-oxobutan-2-yl carbamate (CID 87311597) is 4-oxobutan-2-yl carbamate.
What is the SMILES notation for 4-oxobutan-2-yl carbamate?
The canonical SMILES for 4-oxobutan-2-yl carbamate is CC(CC=O)OC(N)=O.
What is the InChIKey of 4-oxobutan-2-yl carbamate?
The InChIKey is DMJHXMKRXXZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(2-3-7)9-5(6)8/h3-4H,2H2,1H3,(H2,6,8).
What are the key properties of 4-oxobutan-2-yl carbamate?
4-oxobutan-2-yl carbamate has a molecular weight of 131.13 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobutan-2-yl carbamate is sourced from PubChem (CID 87311597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).